N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 716362
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H26N4O3/c1-15(26)22-14-19-5-6-21(28-19)7-9-25(10-8-21)20(27)17-4-2-3-16(11-17)18-12-23-24-13-18/h2-4,11-13,19H,5-10,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MWPBCVYHGDPFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-({8-[3-(1H-pyrazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.489579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5949468
• LogD (pH = 7.4): 0.59502864
• Log P: 0.5950297
• 摩尔折射率: 106.7233 cm^3
• 极化性: 41.616333 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4